Information card for entry 7158691

Structure parameters

• Formula: C15 H9 Br O2
• Calculated formula: C15 H9 Br O2
• SMILES: Brc1ccc(c2oc(=O)c3c(c2)cccc3)cc1
• Title of publication: Electrochemical 5-exo-dig aza-cyclization of 2-alkynylbenzamides toward 3-hydroxyisoindolinone derivatives
• Authors of publication: Zhaojiang, Shi; Li, Nan; Wang, Wei-Zhen; Lu, Hao-Kuan; Yuan, Yaofeng; Li, Zhen; Ye, Ke-Yin
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 7.106 ± 0.01 Å
• b: 7.215 ± 0.011 Å
• c: 13.194 ± 0.019 Å
• α: 104.92 ± 0.06°
• β: 94.22 ± 0.07°
• γ: 111.29 ± 0.06°
• Cell volume: 598.5 ± 1.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No